1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol

C12H19NO5 — CID 171859193

IUPAC1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C12H19NO5/c1-13-6-8(14)11(15)7-4-9(17-2)12(16)10(5-7)18-3/h4-5,8,11,13-16H,6H2,1-3H3
InChIKeyPRBZQLNDIBHPNZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.02
Rot. Bonds6

About 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol

1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859193) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859193
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C12H19NO5/c1-13-6-8(14)11(15)7-4-9(17-2)12(16)10(5-7)18-3/h4-5,8,11,13-16H,6H2,1-3H3
InChIKeyPRBZQLNDIBHPNZ-UHFFFAOYSA-N
XLogP0.02
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859245
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
1-(6-amino-5-methoxy-3-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857949
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-6-methylphenol
CID 117301901
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859115
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859193) is 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is PRBZQLNDIBHPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-13-6-8(14)11(15)7-4-9(17-2)12(16)10(5-7)18-3/h4-5,8,11,13-16H,6H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 257.29 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).